2-chloro-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 58004
• Molecular Formular: C12H12ClFN2O
• Molecular Mass: 254.6878832
• Monoisotopic Mass: 254.06221891
• SMILES: [nH]1cc(c2c1ccc(c2)F)CCNC(=O)CCl
• Canonical SMILES: Fc1cc2c(CCNC(=O)CCl)c[nH]c2cc1
• InChI: InChI=1S/C12H12ClFN2O/c13-6-12(17)15-4-3-8-7-16-11-2-1-9(14)5-10(8)11/h1-2,5,7,16H,3-4,6H2,(H,15,17)
• InChIKey: UGRXFYJXKDYMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
• Synonyms: 2-Chloro-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-acetamide

Database IDs

• MDL Number: MFCD07184155
• PubChem SID: 162062767
• PubChem CID: 17339306

CALCULATED PROPERTIES

• Acid pKa: 12.585972
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9853297
• LogD (pH = 7.4): 1.9853272
• Log P: 1.9853297
• Molar Refractivity: 64.7863 cm^3
• Polarizability: 25.593725 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false